BC2N

Elasticity Data ELA

MP-ID: mp-1008523 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

BC2N

MP-ID

mp-1008523

Elements

Sites

Density

3.3443

g/cm³

Volume

24.25

Å³

Cell a

2.5686

Cell b

2.5686

Cell c

3.6756

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 7)

2θ	d (Å)	I	hkl
24.21	3.6756	5.4	(0,0,1)
34.93	2.5686	3.6	(1,0,0)
42.96	2.1054	100.0	(1,0,1)
73.28	1.2918	26.0	(1,1,2)
73.78	1.2843	12.7	(2,0,0)
88.39	1.1059	8.0	(1,0,3)
89.36	1.0964	15.6	(2,1,1)

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Energy Properties

Formation Energy/atom

0.28762

eV/atom

Energy/atom

-8.80478

eV/atom

Energy above Hull

0.9941

eV/atom

Uncorrected Energy

-8.0146

eV/atom

Volume/atom

6.06

Å³

c/a Ratio

1.4310

Electronic Properties

Metallic

Non-metal

Band Gap

1.523

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

342.032

GPa

G_VRH

393.147

GPa

Young's Modulus E

852.722

GPa

Poisson Ratio ν

0.084

Pugh Ratio K/G

0.870

Vickers Hardness Est.

74.556

GPa

Ductility

Ductile

Anisotropy

0.037

Lame λ

79.934

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

1.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0370

Homogeneous Poisson ν

0.0840

Debye Temperature

1,932.1

Sound Velocity

11,836.7

m/s

Homogeneity

0.0840

Related Tasks

Related computation task IDs (6)

aaacirqx aaaclmai aaadrgzk aaadytcs aaaeogpv aaafckmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008523

Reference Citation

The crystal structure and related material properties of BC2N were obtained from the Materials Project database (MP-ID: mp-1008523, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_BC2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.56858100
_cell_length_b   2.56858100
_cell_length_c   3.67562600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BC2N
_chemical_formula_sum   'B1 C2 N1'
_cell_volume   24.25034080
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  B  B0  1  0.50000000  0.50000000  0.50000000  1.0
  C  C1  1  0.50000000  0.00000000  0.24798100  1.0
  C  C2  1  0.00000000  0.50000000  0.75201900  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0

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